Transition-structure catalog of organic reactions
- Autores: Daniel H. Ess
- Localización: Journal of chemical education, ISSN 0021-9584, Vol. 89, Nº 6, 2012, págs. 817-818
- Idioma: inglés
- Enlaces
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Resumen
Modern organic chemistry textbooks contain qualitative Lewis-structure drawings of transition structures. Missing from these drawings are estimates of partial bond lengths. A catalog of accurate density functional ground and transition structures for radical abstraction, substitution, elimination, oxidation, and pericyclic reactions is provided in the Supporting Information and discussed here. These xyz transition-structure coordinates can be conveniently and easily viewed in a variety of free and commercial viewers and provide the ability to quantitatively discuss bonding changes in organic reactions. In addition to the lowest-energy-pathway transition structures, this catalog also provides higher-energy-pathway transition structures, for example, backside and frontside SN2 transition structures as well as anti and syn E2 transition structures.
